GENERAL INFO

Title: 000106340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 6 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1398.79589856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7124 5.4332 -0.1947 7.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0428 -112.1785 -102.0819 0.4931 -0.7201 1.1721

JOB |

Energies

Energy Value Units
SCF Done: -1398.79595822 Eh
Zero-point correction 0.223933 Eh
Thermal correction to Energy 0.242004 Eh
Thermal correction to Enthalpy 0.242948 Eh
Thermal correction to Gibbs Free Energy 0.176899 Eh
Sum of electronic and zero-point Energies -1398.572025 Eh
Sum of electronic and thermal Energies -1398.553954 Eh
Sum of electronic and thermal Enthalpies -1398.553010 Eh
Sum of electronic and thermal Free Energies -1398.619060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 7.8852 0.0188 7.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6027 -107.4009 -102.0401 -0.0276 0.5466 -0.0422

Report data Creative Commons License
This HTML file Creative Commons License